N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine

C12H20BrNS2 — CID 107757286

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
SMILESCC(C)C(C)SCCNCc1cc(Br)cs1
InChIInChI=1S/C12H20BrNS2/c1-9(2)10(3)15-5-4-14-7-12-6-11(13)8-16-12/h6,8-10,14H,4-5,7H2,1-3H3
InChIKeyILTXUWUMEAXBOK-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.38
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine (PubChem CID 107757286) has the molecular formula C12H20BrNS2 and a molecular weight of 322.34 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
PubChem CID107757286
Molecular FormulaC12H20BrNS2
Molecular Weight322.34 g/mol
Exact Mass321.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
SMILESCC(C)C(C)SCCNCc1cc(Br)cs1
InChIInChI=1S/C12H20BrNS2/c1-9(2)10(3)15-5-4-14-7-12-6-11(13)8-16-12/h6,8-10,14H,4-5,7H2,1-3H3
InChIKeyILTXUWUMEAXBOK-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
CID 62578187
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 62576331
N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
CID 62578173
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392
1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966671
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 115220747
N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 55092254
(2S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833486
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
CID 106512728

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine (CID 107757286) is N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine is CC(C)C(C)SCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine?
The InChIKey is ILTXUWUMEAXBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNS2/c1-9(2)10(3)15-5-4-14-7-12-6-11(13)8-16-12/h6,8-10,14H,4-5,7H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine has a molecular weight of 322.34 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine is sourced from PubChem (CID 107757286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).